Works matching IS 10225528 AND DT 2022 AND VI 65 AND IP 1-4
Results: 43
In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS<sub>2</sub>.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 234, doi. 10.1007/s11244-021-01546-6
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Computational Catalysis: A Land of Opportunities.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 1, doi. 10.1007/s11244-021-01555-5
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Cu(I)-Assisted Addition of Li- or Zn-Organometallics to Carbonyl Compounds: Learning from Analogies and Differences Between Intermediates and Transition States.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 481, doi. 10.1007/s11244-021-01551-9
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Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 6, doi. 10.1007/s11244-021-01543-9
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Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 82, doi. 10.1007/s11244-021-01542-w
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Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery.
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- 2022
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- Correction Notice
Activity Trends in the Propane Dehydrogenation Reaction Catalyzed by M<sup>III</sup> Sites on an Amorphous SiO<sub>2</sub> Model: A Theoretical Perspective.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 242, doi. 10.1007/s11244-021-01535-9
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Effect of Lewis Acids on the Catalyst Activity for Alkene Metathesis, Z-/E- Selectivity and Stability of Tungsten Oxo Alkylidenes.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 433, doi. 10.1007/s11244-021-01534-w
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Mechanistic Study of Tungsten Bipyridyl Tetracarbonyl Electrocatalysts for CO<sub>2</sub> Fixation: Exploring the Roles of Explicit Proton Sources and Substituent Effects.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 325, doi. 10.1007/s11244-021-01529-7
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Classifying Intermetallic Tetragonal Phase of All-d-Metal Heusler Alloys for Catalysis Applications.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 208, doi. 10.1007/s11244-021-01515-z
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- Article
On the Importance of Considering Multinuclear Metal Sites in Homogeneous Catalysis Modeling.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 96, doi. 10.1007/s11244-021-01507-z
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- Article
Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 312, doi. 10.1007/s11244-021-01506-0
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- Article
Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 196, doi. 10.1007/s11244-021-01502-4
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Re-Examination of Proline-Catalyzed Intermolecular Aldol Reactions: An Ab Initio Kinetic Modelling Study.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 354, doi. 10.1007/s11244-021-01501-5
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Role of Additives in Transition Metal Catalyzed C–H Bond Activation Reactions: A Computational Perspective.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 141, doi. 10.1007/s11244-021-01527-9
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- Article
Mechanistic Insight into the O–O Bond Activation by Manganese Corrole Complexes.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 493, doi. 10.1007/s11244-021-01525-x
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Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 165, doi. 10.1007/s11244-021-01521-1
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Beyond Continuum Solvent Models in Computational Homogeneous Catalysis.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 118, doi. 10.1007/s11244-021-01520-2
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The Subsurface Diffusion of Hydrogen on Rutile TiO<sub>2</sub> Surfaces: A Periodic DFT Study.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 270, doi. 10.1007/s11244-021-01518-w
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Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 1, doi. 10.1007/s11244-021-01516-y
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Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 505, doi. 10.1007/s11244-021-01494-1
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Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 215, doi. 10.1007/s11244-021-01512-2
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Computational Investigations of the Reactivity of Metalloporphyrins for Ammonia Oxidation.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 341, doi. 10.1007/s11244-021-01511-3
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Computational Study of Homogeneous Multimetallic Cooperative Catalysis.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 105, doi. 10.1007/s11244-021-01493-2
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Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design: From Abstract Catalyst Design Via Electric Field Optimization Back to the Real World.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 281, doi. 10.1007/s11244-021-01486-1
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Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond Activation.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 392, doi. 10.1007/s11244-021-01491-4
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Engineering of PKS Megaenzymes—A Promising Way to Biosynthesize High-Value Active Molecules.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 544, doi. 10.1007/s11244-021-01490-5
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Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 69, doi. 10.1007/s11244-021-01489-y
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Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 40, doi. 10.1007/s11244-021-01487-0
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The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 383, doi. 10.1007/s11244-021-01492-3
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Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic Orientation.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 252, doi. 10.1007/s11244-021-01485-2
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Computational Investigations on the Transition-Metal-Catalyzed Cross-Coupling of Enynones with Diazo Compounds.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 462, doi. 10.1007/s11244-021-01484-3
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The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 296, doi. 10.1007/s11244-021-01482-5
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Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O Substrates.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 472, doi. 10.1007/s11244-021-01481-6
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- Article
Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 289, doi. 10.1007/s11244-021-01480-7
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Superiority of the (100) Over the (111) Facets of the Nitrides for Hydrogen Evolution Reaction.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 262, doi. 10.1007/s11244-021-01474-5
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The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 59, doi. 10.1007/s11244-021-01473-6
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- Article
What Role Does the Electric Double Layer Play in Redox Reactions at Planar Electrostatically Charged Insulating Surfaces?
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 228, doi. 10.1007/s11244-021-01418-z
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Density Functional Theory Study into the Reaction Mechanism of Isonitrile Biosynthesis by the Nonheme Iron Enzyme ScoE.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 528, doi. 10.1007/s11244-021-01460-x
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Recent Computational Insights into the Oxygen Activation by Copper-Dependent Metalloenzymes.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 187, doi. 10.1007/s11244-021-01444-x
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Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 418, doi. 10.1007/s11244-021-01443-y
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QM/MM Study of the Mechanism of the Noncanonical S-Cγ Bond Scission in S-Adenosylmethionine Catalyzed by the CmnDph2 Radical Enzyme.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 517, doi. 10.1007/s11244-021-01420-5
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- Article
Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 448, doi. 10.1007/s11244-021-01468-3
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